Crystallography Open Database

Information card for entry 7111689

Preview

Coordinates	7111689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 B F2 N3
Calculated formula	C12 H10 B F2 N3
SMILES	c1ccc2C(=c3ccc[n]3[B](n12)(F)F)NCC#C
Title of publication	8-PropargylaminoBODIPY: unprecedented blue-emitting pyrromethene dye. Synthesis, photophysics and laser properties
Authors of publication	Gómez-Durán, C. F. Azael; García-Moreno, Inmaculada; Costela, Angel; Martin, Virginia; Sastre, Roberto; Bañuelos, Jorge; López Arbeloa, Fernando; López Arbeloa, Iñigo; Peña-Cabrera, Eduardo
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	28
Pages of publication	5103 - 5105
a	20.0082 ± 0.0011 Å
b	10.2344 ± 0.0006 Å
c	21.5661 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4416.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	0.792
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180230 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16.	7111689.cif
96736	2014-01-29	cif/ Adding structures of 7111689 via cif-deposit CGI script.	7111689.cif